(S)-2-((2S,3R,4R)-3,4-Dihydroxy-5-oxotetrahydrofuran-2-yl)-2-hydroxyacetic acid hydrate
PubChem CID: 20055579
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| Compound Synonyms | 61278-30-6, D-Saccharic acid 1,4-lactone monohydrate, d-glucaro-1,4-lactone monohydrate, D-SACCHARIC ACID 1 4-LACTONE, D-Saccharic acid 1,4-lactone (hydrate), (S)-2-((2S,3R,4R)-3,4-Dihydroxy-5-oxotetrahydrofuran-2-yl)-2-hydroxyacetic acid hydrate, D-Glucaric acid-1,4-lactone, D-SACCHARIC ACID 1,4-LACTONE HYDRATE, SCHEMBL2223182, CHEMBL4649498, (2S)-2-[(2S,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetic acid hydrate, (2S)-2-[(2S,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetic acid, hydrate, AKOS015915764, HY-134453A, MG07426, BS-29047, CS-0167111, F82873, D-Saccharolactone, D-Saccharic acid 1,4-lactone monohydrate, (S)-2-((2S,3R,4R)-3,4-Dihydroxy-5-oxotetrahydrofuran-2-yl)-2-hydroxyaceticacidhydrate |
|---|---|
| Topological Polar Surface Area | 125.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 237.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S)-2-[(2S,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetic acid, hydrate |
| Prediction Hob | 0.0 |
| Molecular Formula | C6H10O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NPFKVZHSFSFLPU-QGBSHYGGSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -0.62 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.443 |
| Compound Name | (S)-2-((2S,3R,4R)-3,4-Dihydroxy-5-oxotetrahydrofuran-2-yl)-2-hydroxyacetic acid hydrate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 210.038 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.038 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 210.14 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.4129444000000001 |
| Inchi | InChI=1S/C6H8O7.H2O/c7-1-2(8)6(12)13-4(1)3(9)5(10)11, /h1-4,7-9H,(H,10,11), 1H2/t1-,2-,3+,4+, /m1./s1 |
| Smiles | [C@H]1([C@H](C(=O)O[C@@H]1[C@@H](C(=O)O)O)O)O.O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients